10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 250920
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCCCC1)c1c(s2)CCC1
• Canonical SMILES: O=c1[nH]c(CN2CCCCC2)nc2c1c1CCCc1s2
• InChI: InChI=1S/C15H19N3OS/c19-14-13-10-5-4-6-11(10)20-15(13)17-12(16-14)9-18-7-2-1-3-8-18/h1-9H2,(H,16,17,19)
• InChIKey: OTFRBZHXWUAZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 10-(piperidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one

Database IDs

• MDL Number: MFCD04635937
• PubChem SID: 164306830
• PubChem CID: 2452349

CALCULATED PROPERTIES

• Acid pKa: 9.280977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9811472
• LogD (pH = 7.4): 2.5789866
• Log P: 2.601868
• Molar Refractivity: 82.0459 cm^3
• Polarizability: 30.156816 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.164

Product Information

• Purity: 95%